3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile

C20H9F8N3 — CID 72812499

IUPAC3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H9F8N3/c21-15-3-1-2-14(18(15)22)12(10-29)8-11-4-6-13(7-5-11)31-17(20(26,27)28)9-16(30-31)19(23,24)25/h1-9H
InChIKeyVASRGOWJVPZFFD-UHFFFAOYSA-N
MW443.30 g/mol
LogP6.25
Rot. Bonds3

About 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile

3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile (PubChem CID 72812499) has the molecular formula C20H9F8N3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile
PubChem CID72812499
Molecular FormulaC20H9F8N3
Molecular Weight443.30 g/mol
Exact Mass443.07
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H9F8N3/c21-15-3-1-2-14(18(15)22)12(10-29)8-11-4-6-13(7-5-11)31-17(20(26,27)28)9-16(30-31)19(23,24)25/h1-9H
InChIKeyVASRGOWJVPZFFD-UHFFFAOYSA-N
XLogP6.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile (CID 72812499) is 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccc(F)c1F.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile?
The InChIKey is VASRGOWJVPZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F8N3/c21-15-3-1-2-14(18(15)22)12(10-29)8-11-4-6-13(7-5-11)31-17(20(26,27)28)9-16(30-31)19(23,24)25/h1-9H.
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile?
3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile has a molecular weight of 443.30 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 72812499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).